element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.70749', '1.090689', '0.26315745', '0.85227209', '0.25057069', '0.89011196', '0.02226603', '0.31868613', '0.1043425', '0.33288518', '0.8755116'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.26315745 0. 0. ] [0.35227209 0. 0.5 ] [0.78681958 0.21318042 0.46375111] [0.9011933 0.0988067 0.12107273] [0.66676274 0.56206816 0.43757976]] spacegroup = 166 cell = [[13.7075, 0, 0], [-6.85375, 11.871043222375, 0], [0, 0, 14.9506]] ========================================= Step Time Energy fmax BFGS: 0 11:33:19 -962.167529 1.2501 BFGS: 1 11:33:19 -963.127657 0.6817 BFGS: 2 11:33:19 -963.597818 0.3621 BFGS: 3 11:33:19 -963.670277 0.2201 BFGS: 4 11:33:19 -963.692601 0.2041 BFGS: 5 11:33:19 -963.711720 0.1899 BFGS: 6 11:33:19 -963.730701 0.1730 BFGS: 7 11:33:19 -963.742539 0.1623 BFGS: 8 11:33:19 -963.754360 0.1539 BFGS: 9 11:33:19 -963.775559 0.2007 BFGS: 10 11:33:20 -963.810693 0.2455 BFGS: 11 11:33:20 -963.847238 0.2562 BFGS: 12 11:33:20 -963.884642 0.2468 BFGS: 13 11:33:20 -963.920858 0.2257 BFGS: 14 11:33:20 -963.954189 0.1981 BFGS: 15 11:33:21 -963.983572 0.1669 BFGS: 16 11:33:21 -964.008604 0.1338 BFGS: 17 11:33:21 -964.029170 0.1125 BFGS: 18 11:33:21 -964.045284 0.1029 BFGS: 19 11:33:21 -964.056913 0.1054 BFGS: 20 11:33:22 -964.064617 0.1235 BFGS: 21 11:33:22 -964.068403 0.1279 BFGS: 22 11:33:22 -964.073515 0.1252 BFGS: 23 11:33:22 -964.077051 0.1165 BFGS: 24 11:33:22 -964.080860 0.1033 BFGS: 25 11:33:22 -964.084980 0.0883 BFGS: 26 11:33:23 -964.088852 0.0757 BFGS: 27 11:33:23 -964.091480 0.0697 BFGS: 28 11:33:23 -964.093032 0.0673 BFGS: 29 11:33:23 -964.094209 0.0640 BFGS: 30 11:33:23 -964.095137 0.0590 BFGS: 31 11:33:23 -964.095651 0.0550 BFGS: 32 11:33:24 -964.096013 0.0527 BFGS: 33 11:33:24 -964.096574 0.0511 BFGS: 34 11:33:24 -964.097829 0.0531 BFGS: 35 11:33:24 -964.100811 0.0910 BFGS: 36 11:33:24 -964.104813 0.1165 BFGS: 37 11:33:24 -964.109189 0.1302 BFGS: 38 11:33:25 -964.113844 0.1369 BFGS: 39 11:33:25 -964.118657 0.1390 BFGS: 40 11:33:25 -964.123522 0.1378 BFGS: 41 11:33:25 -964.128347 0.1342 BFGS: 42 11:33:25 -964.133054 0.1288 BFGS: 43 11:33:26 -964.137581 0.1222 BFGS: 44 11:33:26 -964.141879 0.1147 BFGS: 45 11:33:26 -964.145912 0.1066 BFGS: 46 11:33:26 -964.149661 0.0979 BFGS: 47 11:33:26 -964.153119 0.0889 BFGS: 48 11:33:26 -964.156279 0.0866 BFGS: 49 11:33:27 -964.159144 0.0888 BFGS: 50 11:33:27 -964.161718 0.0909 BFGS: 51 11:33:27 -964.164014 0.0928 BFGS: 52 11:33:27 -964.166048 0.0945 BFGS: 53 11:33:27 -964.167833 0.0956 BFGS: 54 11:33:27 -964.169393 0.0964 BFGS: 55 11:33:28 -964.170752 0.0970 BFGS: 56 11:33:28 -964.171942 0.0973 BFGS: 57 11:33:28 -964.173005 0.0972 BFGS: 58 11:33:28 -964.173996 0.0966 BFGS: 59 11:33:28 -964.174981 0.0956 BFGS: 60 11:33:28 -964.176025 0.0939 BFGS: 61 11:33:28 -964.177194 0.0915 BFGS: 62 11:33:29 -964.178539 0.0884 BFGS: 63 11:33:29 -964.180102 0.0844 BFGS: 64 11:33:29 -964.181915 0.0796 BFGS: 65 11:33:29 -964.184008 0.0736 BFGS: 66 11:33:29 -964.186403 0.0665 BFGS: 67 11:33:30 -964.189123 0.0580 BFGS: 68 11:33:30 -964.192183 0.0552 BFGS: 69 11:33:30 -964.195578 0.0507 BFGS: 70 11:33:30 -964.199209 0.0399 BFGS: 71 11:33:30 -964.200997 0.0252 BFGS: 72 11:33:31 -964.201554 0.0136 BFGS: 73 11:33:31 -964.201835 0.0045 BFGS: 74 11:33:31 -964.201908 0.0012 BFGS: 75 11:33:31 -964.201913 0.0003 BFGS: 76 11:33:31 -964.201913 0.0003 BFGS: 77 11:33:31 -964.201913 0.0001 BFGS: 78 11:33:32 -964.201913 0.0000 BFGS: 79 11:33:32 -964.201913 0.0000 BFGS: 80 11:33:32 -964.201913 0.0000 BFGS: 81 11:33:32 -964.201913 0.0000 BFGS: 82 11:33:32 -964.201913 0.0000 BFGS: 83 11:33:32 -964.201913 0.0000 BFGS: 84 11:33:33 -964.201913 0.0000 Minimization converged after 84 steps. Maximum force component: 4.822145802940625e-09 eV/Angstrom Maximum stress component: 5.333035326930233e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.65900974e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 2.65900974e-01 1.00000000e+00] [7.34099026e-01 7.34099026e-01 1.00000000e+00] [9.32567640e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.99234307e-01 3.33333333e-01] [4.00765693e-01 6.74323597e-02 3.33333333e-01] [5.99234307e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.32567640e-01 6.66666667e-01] [6.74323597e-02 4.00765693e-01 6.66666667e-01] [7.34099026e-01 1.18647771e-32 5.60111420e-33] [1.00000000e+00 7.34099026e-01 1.00000000e+00] [2.65900974e-01 2.65900974e-01 1.00000000e+00] [4.00765693e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.74323597e-02 3.33333333e-01] [9.32567640e-01 5.99234307e-01 3.33333333e-01] [6.74323597e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.00765693e-01 6.66666667e-01] [5.99234307e-01 9.32567640e-01 6.66666667e-01] [3.71118054e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 3.71118054e-01 5.00000000e-01] [6.28881946e-01 6.28881946e-01 5.00000000e-01] [3.77847204e-02 3.33333333e-01 8.33333333e-01] [6.66666667e-01 7.04451387e-01 8.33333333e-01] [2.95548613e-01 9.62215280e-01 8.33333333e-01] [7.04451387e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 3.77847204e-02 1.66666667e-01] [9.62215280e-01 2.95548613e-01 1.66666667e-01] [6.28881946e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 6.28881946e-01 5.00000000e-01] [3.71118054e-01 3.71118054e-01 5.00000000e-01] [2.95548613e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 9.62215280e-01 8.33333333e-01] [3.77847204e-02 7.04451387e-01 8.33333333e-01] [9.62215280e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.95548613e-01 1.66666667e-01] [7.04451387e-01 3.77847204e-02 1.66666667e-01] [7.91421433e-01 2.08578567e-01 4.59408903e-01] [7.91421433e-01 5.82842865e-01 4.59408903e-01] [4.17157135e-01 2.08578567e-01 4.59408903e-01] [2.08578567e-01 7.91421433e-01 5.40591097e-01] [5.82842865e-01 7.91421433e-01 5.40591097e-01] [2.08578567e-01 4.17157135e-01 5.40591097e-01] [4.58088099e-01 5.41911901e-01 7.92742236e-01] [4.58088099e-01 9.16176198e-01 7.92742236e-01] [8.38238015e-02 5.41911901e-01 7.92742236e-01] [8.75245234e-01 1.24754766e-01 8.73924431e-01] [2.49509532e-01 1.24754766e-01 8.73924431e-01] [8.75245234e-01 7.50490468e-01 8.73924431e-01] [1.24754766e-01 8.75245234e-01 1.26075569e-01] [1.24754766e-01 2.49509532e-01 1.26075569e-01] [7.50490468e-01 8.75245234e-01 1.26075569e-01] [5.41911901e-01 4.58088099e-01 2.07257764e-01] [9.16176198e-01 4.58088099e-01 2.07257764e-01] [5.41911901e-01 8.38238015e-02 2.07257764e-01] [9.08371701e-01 9.16282992e-02 1.06879120e-01] [9.08371701e-01 8.16743402e-01 1.06879120e-01] [1.83256598e-01 9.16282992e-02 1.06879120e-01] [9.16282992e-02 9.08371701e-01 8.93120880e-01] [8.16743402e-01 9.08371701e-01 8.93120880e-01] [9.16282992e-02 1.83256598e-01 8.93120880e-01] [5.75038368e-01 4.24961632e-01 4.40212453e-01] [5.75038368e-01 1.50076735e-01 4.40212453e-01] [8.49923265e-01 4.24961632e-01 4.40212453e-01] [7.58294966e-01 2.41705034e-01 2.26454213e-01] [4.83410068e-01 2.41705034e-01 2.26454213e-01] [7.58294966e-01 5.16589932e-01 2.26454213e-01] [2.41705034e-01 7.58294966e-01 7.73545787e-01] [2.41705034e-01 4.83410068e-01 7.73545787e-01] [5.16589932e-01 7.58294966e-01 7.73545787e-01] [4.24961632e-01 5.75038368e-01 5.59787547e-01] [1.50076735e-01 5.75038368e-01 5.59787547e-01] [4.24961632e-01 8.49923265e-01 5.59787547e-01] [6.66231847e-01 5.60078802e-01 4.34095819e-01] [4.39921198e-01 1.06153045e-01 4.34095819e-01] [8.93846955e-01 3.33768153e-01 4.34095819e-01] [5.60078802e-01 6.66231847e-01 5.65904181e-01] [1.06153045e-01 4.39921198e-01 5.65904181e-01] [3.33768153e-01 8.93846955e-01 5.65904181e-01] [3.32898514e-01 8.93412136e-01 7.67429153e-01] [1.06587864e-01 4.39486378e-01 7.67429153e-01] [5.60513622e-01 6.67101486e-01 7.67429153e-01] [2.26745469e-01 9.99565181e-01 8.99237514e-01] [7.72819712e-01 7.73254531e-01 8.99237514e-01] [4.34819338e-04 2.27180288e-01 8.99237514e-01] [9.99565181e-01 2.26745469e-01 1.00762486e-01] [7.73254531e-01 7.72819712e-01 1.00762486e-01] [2.27180288e-01 4.34819338e-04 1.00762486e-01] [8.93412136e-01 3.32898514e-01 2.32570847e-01] [4.39486378e-01 1.06587864e-01 2.32570847e-01] [6.67101486e-01 5.60513622e-01 2.32570847e-01] [3.33768153e-01 4.39921198e-01 5.65904181e-01] [5.60078802e-01 8.93846955e-01 5.65904181e-01] [1.06153045e-01 6.66231847e-01 5.65904181e-01] [4.39921198e-01 3.33768153e-01 4.34095819e-01] [8.93846955e-01 5.60078802e-01 4.34095819e-01] [6.66231847e-01 1.06153045e-01 4.34095819e-01] [4.34819338e-04 7.73254531e-01 8.99237514e-01] [2.26745469e-01 2.27180288e-01 8.99237514e-01] [7.72819712e-01 9.99565181e-01 8.99237514e-01] [1.06587864e-01 6.67101486e-01 7.67429153e-01] [5.60513622e-01 8.93412136e-01 7.67429153e-01] [3.32898514e-01 4.39486378e-01 7.67429153e-01] [6.67101486e-01 1.06587864e-01 2.32570847e-01] [8.93412136e-01 5.60513622e-01 2.32570847e-01] [4.39486378e-01 3.32898514e-01 2.32570847e-01] [7.73254531e-01 4.34819338e-04 1.00762486e-01] [2.27180288e-01 2.26745469e-01 1.00762486e-01] [9.99565181e-01 7.72819712e-01 1.00762486e-01]] cellpar = Cell([[13.495306893024866, 3.096473067023136e-17, 1.7605149881822885e-17], [-6.747653446512432, 11.687278601226739, 6.273548190623729e-17], [1.9546398938173287e-17, 2.2931511708164683e-15, 15.12929650648269]]) forces = [[ 1.68599457e-09 3.86848319e-27 2.19148853e-27] [-8.42997286e-10 1.46011413e-09 7.84031628e-27] [-8.42997286e-10 -1.46011413e-09 -1.00397614e-26] [ 1.68599457e-09 3.86937954e-27 2.21801056e-27] [-8.42997286e-10 1.46011413e-09 7.82705527e-27] [-8.42997286e-10 -1.46011413e-09 -1.00265004e-26] [ 1.68599457e-09 3.86822709e-27 2.20209734e-27] [-8.42997286e-10 1.46011413e-09 7.84031628e-27] [-8.42997286e-10 -1.46011413e-09 -1.00397614e-26] [-1.68599457e-09 -3.86835514e-27 -2.19944514e-27] [ 8.42997286e-10 -1.46011413e-09 -7.84694678e-27] [ 8.42997286e-10 1.46011413e-09 1.00384353e-26] [-1.68599457e-09 -3.86848319e-27 -2.19944514e-27] [ 8.42997286e-10 -1.46011413e-09 -7.84031628e-27] [ 8.42997286e-10 1.46011413e-09 1.00318048e-26] [-1.68599457e-09 -3.86822709e-27 -2.19944514e-27] [ 8.42997286e-10 -1.46011413e-09 -7.84694678e-27] [ 8.42997286e-10 1.46011413e-09 1.00384353e-26] [-4.51243933e-09 -1.03537081e-26 -5.88930386e-27] [ 2.25621966e-09 -3.90788709e-09 -2.09756000e-26] [ 2.25621966e-09 3.90788709e-09 2.68602625e-26] [-4.51243933e-09 -1.03496105e-26 -5.87935810e-27] [ 2.25621966e-09 -3.90788709e-09 -2.09756000e-26] [ 2.25621966e-09 3.90788709e-09 2.68610913e-26] [-4.51243933e-09 -1.03537081e-26 -5.88930386e-27] [ 2.25621966e-09 -3.90788709e-09 -2.09689695e-26] [ 2.25621966e-09 3.90788709e-09 2.68569473e-26] [ 4.51243933e-09 1.03557569e-26 5.88399945e-27] [-2.25621966e-09 3.90788709e-09 2.09702956e-26] [-2.25621966e-09 -3.90788709e-09 -2.68609256e-26] [ 4.51243933e-09 1.03578057e-26 5.88366793e-27] [-2.25621966e-09 3.90788709e-09 2.09756000e-26] [-2.25621966e-09 -3.90788709e-09 -2.68669759e-26] [ 4.51243933e-09 1.03537081e-26 5.88532555e-27] [-2.25621966e-09 3.90788709e-09 2.09663173e-26] [-2.25621966e-09 -3.90788709e-09 -2.68595995e-26] [ 1.05025341e-09 -6.06364088e-10 4.50638537e-11] [ 9.33064773e-26 1.21272818e-09 4.50638537e-11] [-1.05025341e-09 -6.06364088e-10 4.50638537e-11] [-1.05025341e-09 6.06364088e-10 -4.50638537e-11] [ 1.05025341e-09 6.06364088e-10 -4.50638537e-11] [-1.80517854e-25 -1.21272818e-09 -4.50638537e-11] [ 1.05025341e-09 -6.06364088e-10 4.50638537e-11] [ 3.54940608e-25 1.21272818e-09 4.50638537e-11] [-1.05025341e-09 -6.06364088e-10 4.50638537e-11] [-1.05025341e-09 6.06364088e-10 -4.50638537e-11] [ 1.05025341e-09 6.06364088e-10 -4.50638537e-11] [-7.71202775e-26 -1.21272818e-09 -4.50638537e-11] [ 1.05025341e-09 -6.06364088e-10 4.50638537e-11] [ 1.80517854e-25 1.21272818e-09 4.50638537e-11] [-1.05025341e-09 -6.06364088e-10 4.50638537e-11] [-1.05025341e-09 6.06364088e-10 -4.50638537e-11] [ 1.05025341e-09 6.06364088e-10 -4.50638537e-11] [-3.54940608e-25 -1.21272818e-09 -4.50638537e-11] [ 4.17610077e-09 -2.41107290e-09 1.98512408e-09] [ 9.82277006e-25 4.82214580e-09 1.98512408e-09] [-4.17610077e-09 -2.41107290e-09 1.98512408e-09] [-4.17610077e-09 2.41107290e-09 -1.98512408e-09] [ 4.17610077e-09 2.41107290e-09 -1.98512408e-09] [-6.33431499e-25 -4.82214580e-09 -1.98512408e-09] [ 4.17610077e-09 -2.41107290e-09 1.98512408e-09] [ 1.11176660e-24 4.82214580e-09 1.98512408e-09] [-4.17610077e-09 -2.41107290e-09 1.98512408e-09] [-4.17610077e-09 2.41107290e-09 -1.98512408e-09] [ 4.17610077e-09 2.41107290e-09 -1.98512408e-09] [-1.46061211e-24 -4.82214580e-09 -1.98512408e-09] [ 4.17610077e-09 -2.41107290e-09 1.98512408e-09] [ 1.17651140e-24 4.82214580e-09 1.98512408e-09] [-4.17610077e-09 -2.41107290e-09 1.98512408e-09] [-4.17610077e-09 2.41107290e-09 -1.98512408e-09] [ 4.17610077e-09 2.41107290e-09 -1.98512408e-09] [-4.14075591e-25 -4.82214580e-09 -1.98512408e-09] [ 1.96392650e-09 1.35566057e-09 -1.64835687e-09] [-2.15599974e-09 1.02297995e-09 -1.64835687e-09] [ 1.92073248e-10 -2.37864052e-09 -1.64835687e-09] [ 1.92073248e-10 2.37864052e-09 1.64835687e-09] [ 1.96392650e-09 -1.35566057e-09 1.64835687e-09] [-2.15599974e-09 -1.02297995e-09 1.64835687e-09] [ 1.96392650e-09 1.35566057e-09 -1.64835687e-09] [-2.15599974e-09 1.02297995e-09 -1.64835687e-09] [ 1.92073248e-10 -2.37864052e-09 -1.64835687e-09] [ 1.92073248e-10 2.37864052e-09 1.64835687e-09] [ 1.96392650e-09 -1.35566057e-09 1.64835687e-09] [-2.15599974e-09 -1.02297995e-09 1.64835687e-09] [ 1.96392650e-09 1.35566057e-09 -1.64835687e-09] [-2.15599974e-09 1.02297995e-09 -1.64835687e-09] [ 1.92073248e-10 -2.37864052e-09 -1.64835687e-09] [ 1.92073248e-10 2.37864052e-09 1.64835687e-09] [ 1.96392650e-09 -1.35566057e-09 1.64835687e-09] [-2.15599974e-09 -1.02297995e-09 1.64835687e-09] [-1.96392650e-09 -1.35566057e-09 1.64835687e-09] [ 2.15599974e-09 -1.02297995e-09 1.64835687e-09] [-1.92073248e-10 2.37864052e-09 1.64835687e-09] [-1.92073248e-10 -2.37864052e-09 -1.64835687e-09] [-1.96392650e-09 1.35566057e-09 -1.64835687e-09] [ 2.15599974e-09 1.02297995e-09 -1.64835687e-09] [-1.96392650e-09 -1.35566057e-09 1.64835687e-09] [ 2.15599974e-09 -1.02297995e-09 1.64835687e-09] [-1.92073248e-10 2.37864052e-09 1.64835687e-09] [-1.92073248e-10 -2.37864052e-09 -1.64835687e-09] [-1.96392650e-09 1.35566057e-09 -1.64835687e-09] [ 2.15599974e-09 1.02297995e-09 -1.64835687e-09] [-1.96392650e-09 -1.35566057e-09 1.64835687e-09] [ 2.15599974e-09 -1.02297995e-09 1.64835687e-09] [-1.92073248e-10 2.37864052e-09 1.64835687e-09] [-1.92073248e-10 -2.37864052e-09 -1.64835687e-09] [-1.96392650e-09 1.35566057e-09 -1.64835687e-09] [ 2.15599974e-09 1.02297995e-09 -1.64835687e-09]] stress = [-2.95751469e-11 -2.95751469e-11 -5.33303533e-11 -1.24178938e-26 -5.85983976e-27 -6.61646969e-27] energy per atom = -8.927795489366238 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0